(5S)-2-acetyl-5-hydroxy-3-undecylcyclohex-2-en-1-one
| Internal ID | 4e695075-b438-4f98-8fda-c01a7dc34b94 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (5S)-2-acetyl-5-hydroxy-3-undecylcyclohex-2-en-1-one |
| SMILES (Canonical) | CCCCCCCCCCCC1=C(C(=O)CC(C1)O)C(=O)C |
| SMILES (Isomeric) | CCCCCCCCCCCC1=C(C(=O)C[C@H](C1)O)C(=O)C |
| InChI | InChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-16-13-17(21)14-18(22)19(16)15(2)20/h17,21H,3-14H2,1-2H3/t17-/m0/s1 |
| InChI Key | VKVUCMHRWKRAJJ-KRWDZBQOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H32O3 |
| Molecular Weight | 308.50 g/mol |
| Exact Mass | 308.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.52 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.6864 | 68.64% |
| Blood Brain Barrier | + | 0.6330 | 63.30% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8281 | 82.81% |
| OATP2B1 inhibitior | - | 0.8535 | 85.35% |
| OATP1B1 inhibitior | + | 0.9173 | 91.73% |
| OATP1B3 inhibitior | + | 0.9731 | 97.31% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7503 | 75.03% |
| P-glycoprotein inhibitior | - | 0.7135 | 71.35% |
| P-glycoprotein substrate | - | 0.6972 | 69.72% |
| CYP3A4 substrate | - | 0.5057 | 50.57% |
| CYP2C9 substrate | - | 0.7791 | 77.91% |
| CYP2D6 substrate | - | 0.8454 | 84.54% |
| CYP3A4 inhibition | - | 0.5385 | 53.85% |
| CYP2C9 inhibition | - | 0.9116 | 91.16% |
| CYP2C19 inhibition | - | 0.8511 | 85.11% |
| CYP2D6 inhibition | - | 0.7754 | 77.54% |
| CYP1A2 inhibition | - | 0.8922 | 89.22% |
| CYP2C8 inhibition | - | 0.9213 | 92.13% |
| CYP inhibitory promiscuity | - | 0.8703 | 87.03% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6361 | 63.61% |
| Eye corrosion | - | 0.9699 | 96.99% |
| Eye irritation | + | 0.8353 | 83.53% |
| Skin irritation | + | 0.5684 | 56.84% |
| Skin corrosion | - | 0.9226 | 92.26% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3897 | 38.97% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5039 | 50.39% |
| skin sensitisation | - | 0.5456 | 54.56% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5124 | 51.24% |
| Acute Oral Toxicity (c) | III | 0.5713 | 57.13% |
| Estrogen receptor binding | - | 0.5393 | 53.93% |
| Androgen receptor binding | - | 0.6158 | 61.58% |
| Thyroid receptor binding | + | 0.7262 | 72.62% |
| Glucocorticoid receptor binding | - | 0.5163 | 51.63% |
| Aromatase binding | - | 0.8179 | 81.79% |
| PPAR gamma | + | 0.6569 | 65.69% |
| Honey bee toxicity | - | 0.9593 | 95.93% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9865 | 98.65% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.64% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.09% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.92% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.98% | 91.11% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.12% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.04% | 99.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.85% | 97.79% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.16% | 92.86% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.08% | 98.03% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.09% | 97.29% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.74% | 98.59% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.71% | 89.63% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.63% | 90.71% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.34% | 92.08% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.74% | 89.34% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.68% | 96.95% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.39% | 91.81% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 122181664 |
| LOTUS | LTS0012440 |
| wikiData | Q105288130 |